copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate

C20H18B2CuF8N2O4S2 — CID 139055886

IUPACcopper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O.O.O=C(c1ccccn1)c1cccs1.O=C(c1ccccn1)c1cccs1.[Cu+2]
InChIInChI=1S/2C10H7NOS.2BF4.Cu.2H2O/c2*12-10(9-5-3-7-13-9)8-4-1-2-6-11-8;2*2-1(3,4)5;;;/h2*1-7H;;;;2*1H2/q;;2*-1;+2;;
InChIKeyOJVHHMAILCKYOX-UHFFFAOYSA-N
MW651.66 g/mol
LogP5.70
Rot. Bonds4

About copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate

copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate (PubChem CID 139055886) has the molecular formula C20H18B2CuF8N2O4S2 and a molecular weight of 651.66 g/mol. Its IUPAC name is copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate.

Molecular Properties

Compound Namecopper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate
PubChem CID139055886
Molecular FormulaC20H18B2CuF8N2O4S2
Molecular Weight651.66 g/mol
Exact Mass651.01
IUPAC Namecopper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O.O.O=C(c1ccccn1)c1cccs1.O=C(c1ccccn1)c1cccs1.[Cu+2]
InChIInChI=1S/2C10H7NOS.2BF4.Cu.2H2O/c2*12-10(9-5-3-7-13-9)8-4-1-2-6-11-8;2*2-1(3,4)5;;;/h2*1-7H;;;;2*1H2/q;;2*-1;+2;;
InChIKeyOJVHHMAILCKYOX-UHFFFAOYSA-N
XLogP5.70
TPSA122.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
pyridin-2-yl(1,3-thiazol-5-yl)methanone
CID 141075221
(5-chlorothiophen-2-yl)-pyridin-2-ylmethanone
CID 53401492
(3-chloro-2-pyridinyl)-thiophen-2-ylmethanone
CID 103443291
pyridine-2-carboxamide;thiophen-2-amine
CID 69368078
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
CID 173156131
CID 173156131
(3-ethyl-2-pyridinyl)-thiophen-2-ylmethanone
CID 82730250
(2-phenyldiazenylphenyl)-thiophen-2-ylmethanone
CID 138980695
(2-methoxy-1,3-thiazol-5-yl)-pyridin-2-ylmethanone
CID 130593048
isoquinolin-1-yl(thiophen-2-yl)methanone
CID 4738060
(2,4-difluorophenyl)-thiophen-2-ylmethanone
CID 43160742

Frequently Asked Questions

What is the IUPAC name of copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate?
The IUPAC name of copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate (CID 139055886) is copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate.
What is the SMILES notation for copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate?
The canonical SMILES for copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate is F[B-](F)(F)F.F[B-](F)(F)F.O.O.O=C(c1ccccn1)c1cccs1.O=C(c1ccccn1)c1cccs1.[Cu+2].
What is the InChIKey of copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate?
The InChIKey is OJVHHMAILCKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7NOS.2BF4.Cu.2H2O/c2*12-10(9-5-3-7-13-9)8-4-1-2-6-11-8;2*2-1(3,4)5;;;/h2*1-7H;;;;2*1H2/q;;2*-1;+2;;.
What are the key properties of copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate?
copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate has a molecular weight of 651.66 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(pyridin-2-yl(thiophen-2-yl)methanone);ditetrafluoroborate;dihydrate is sourced from PubChem (CID 139055886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).